51056469 -OEChem-04262416243D 45 48 0 0 0 0 0 0 0999 V2000 4.8837 -2.0401 -1.2168 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5847 -0.7696 -1.6858 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 -0.5612 -2.7953 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 2.6437 1.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -3.5613 0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 0.5453 0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 1.6813 -0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -0.6928 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 0.4160 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -1.6265 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -0.9239 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 -0.7226 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 1.4963 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 0.4463 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 1.7117 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 1.3421 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -3.0404 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 0.4352 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 0.3959 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 2.1462 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 0.2532 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -3.9898 1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 -0.0673 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 0.9272 -1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 2.0035 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 1.0571 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2278 -0.7585 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0787 -0.0779 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5676 0.9166 -1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5010 0.4141 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 -1.3545 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2611 -1.6669 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 2.6815 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 -0.2192 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 2.8850 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -3.7292 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 -3.9180 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -5.0193 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4148 -0.4498 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 1.3197 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 2.6284 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7597 0.9618 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8057 -0.4679 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8966 1.2990 -2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5565 0.4060 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 13 2 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 25 2 0 0 0 0 20 35 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 39 1 0 0 0 0 24 29 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 28 30 2 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 51056469 > 0.8 > 1 63 24 65 50 44 39 25 62 5 43 26 22 40 41 12 47 3 30 56 7 49 18 42 45 35 8 48 9 46 27 37 6 67 36 23 51 38 15 59 57 66 13 20 11 17 64 14 61 52 2 33 55 34 31 60 32 4 29 54 58 10 28 16 53 19 21 > 42 1 -0.34 10 -0.09 11 -0.15 12 -0.11 13 0.57 14 0.14 15 0.4 16 0.09 17 0.6 18 0.03 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 0.06 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 1.16 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.15 32 0.15 33 0.06 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 0.29 7 -0.62 8 -0.2 9 -0.24 > 5 > 7 1 4 acceptor 1 5 acceptor 3 6 7 15 cation 5 6 8 9 10 11 rings 6 16 19 20 21 25 26 rings 6 18 23 24 28 29 30 rings 6 6 7 8 12 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030B0F5500000001 > 81.4703 > 35.628 > 10190108 129 18266197079935670281 10299344 5 16487255487148234557 105312 117 17967801774038981647 10591671 39 17676491653249387509 10670039 82 17968378935775864036 10693767 8 18059564755150783527 10835480 77 18199466739787646616 11991303 11 17603871139122992827 12202916 173 18130507449542504862 12236239 1 16008743619444426808 12522641 126 17895465917323043922 13533116 47 17275103942460756048 13540713 4 18124034791280453362 13540713 5 17978789009352349801 1361 2 17632579336104995302 13617811 41 18040718060740959677 14347332 77 17489309633615999321 14681490 219 18131069303493229961 14747281 78 17976817585462930509 14931854 50 18338530621126646230 15119646 104 16487262057910043013 15131766 46 14346657045380577078 15183329 4 18060700585053064991 15475509 35 14476664326534823135 15629462 23 17560533854270338259 15775530 1 17477186697665392521 15840311 113 12757423913740327525 15927050 60 18334847360000260363 15961568 22 16515684399671380429 17980427 23 12757444860100781635 1813 80 13183019627049975986 19315092 285 15553047598820656566 20567600 234 12035454938888103541 20567600 247 16487247777423267917 20771845 171 17095523954879953499 20775438 99 18058712689674597510 21279426 13 18412547643010050947 21307412 95 18271260369150701574 21344244 181 18202849854828886527 21521239 73 17846491543649562879 21781051 124 17967825976142830451 221357 26 18273213084289563184 2215653 11 18273218607859735092 23536379 177 16702304568273014105 23559900 14 18341618170178891488 23569914 152 17192615028428749589 23569943 247 17845380942448617663 23576562 1 17605002604974628877 244849 19 16986013877096817475 3004659 81 13182738194848819409 3103668 31 17899971927392612771 3178227 256 18334862749157491769 340366 18 17968383467034705556 3729539 64 18337958865999884498 4015057 19 17775288308806553584 404807 14 15980079183883516006 4058900 60 17823135632217138547 58260988 647 17560815289964660262 59755656 215 18408038494590486199 6669772 16 18341322357942087022 9658208 31 18261390108733368691 9709674 26 18270967968061571440 > 573.86 17.5 3.08 1.67 11.57 3.69 -1.06 -6.2 -9.67 -1.39 1.49 -1.64 0.06 2.86 > 1281.59 > 306.2 > 2 5 10 $$$$